(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol

C18H30NO2+ — CID 7178944

IUPAC(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OC[C@H](O)C[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C18H29NO2/c1-13-6-5-7-19(10-13)11-17(20)12-21-18-9-14(2)8-15(3)16(18)4/h8-9,13,17,20H,5-7,10-12H2,1-4H3/p+1/t13-,17+/m0/s1
InChIKeyVYFIGFSVSVWBNN-SUMWQHHRSA-O
MW292.44 g/mol
LogP1.67
Rot. Bonds5

About (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol

(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol (PubChem CID 7178944) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
PubChem CID7178944
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OC[C@H](O)C[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C18H29NO2/c1-13-6-5-7-19(10-13)11-17(20)12-21-18-9-14(2)8-15(3)16(18)4/h8-9,13,17,20H,5-7,10-12H2,1-4H3/p+1/t13-,17+/m0/s1
InChIKeyVYFIGFSVSVWBNN-SUMWQHHRSA-O
XLogP1.67
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178968
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178989
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125580
1-(3-methylpiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 16798660
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579
(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
CID 9291705
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7165333
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol (CID 7178944) is (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(C)c(OC[C@H](O)C[NH+]2CCC[C@H](C)C2)c1.
What is the InChIKey of (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The InChIKey is VYFIGFSVSVWBNN-SUMWQHHRSA-O. The full InChI is InChI=1S/C18H29NO2/c1-13-6-5-7-19(10-13)11-17(20)12-21-18-9-14(2)8-15(3)16(18)4/h8-9,13,17,20H,5-7,10-12H2,1-4H3/p+1/t13-,17+/m0/s1.
What are the key properties of (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol has a molecular weight of 292.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 7178944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).